Ligand Based 3D-QSAR Study on a Series of Steroidal Human 5α-Reductase Inhibitors

Abstract

Azasteroids constitute a class of modified steroids in which one or more carbon atoms in the steroid ring system have been substituted with nitrogen atom, having human 5α-reductase inhibitory activities for the management of benign prostatic hyperplasia (BPH). We have performed ligand based 3D-QSAR study using Self Organizing Molecular Field Analysis (SOMFA) on a series of 4-azasteroids including clinically used drug Finasteride. The SOMFA studies results indicate significant q2 (0.809), r2 (0.834) and F-test (70.060) values showing good predictive ability. The analysis of SOMFA grids provides an insight for generation of optimal molecular architecture for better human 5α-reductase inhibitory activity. Keywords: 4-Azasteroids, BPH, Finasteride, 3D-QSAR, 5α-Reductase, SOMFA